(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C29H23FN4OS — CID 156685510

IUPAC(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc(-c4ccccc4)cs3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H23FN4OS/c1-17-21-14-13-20-25(19-11-7-8-12-22(19)30)33-34(27(20)29(21,2)15-23(31-3)26(17)35)28-32-24(16-36-28)18-9-5-4-6-10-18/h4-12,15-17,21H,13-14H2,1-2H3/t17-,21-,29-/m1/s1
InChIKeyKANSMDXWXWNWLE-OQRJMNFJSA-N
MW494.60 g/mol
LogP6.64
Rot. Bonds3

About (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685510) has the molecular formula C29H23FN4OS and a molecular weight of 494.60 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685510
Molecular FormulaC29H23FN4OS
Molecular Weight494.60 g/mol
Exact Mass494.16
IUPAC Name(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc(-c4ccccc4)cs3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H23FN4OS/c1-17-21-14-13-20-25(19-11-7-8-12-22(19)30)33-34(27(20)29(21,2)15-23(31-3)26(17)35)28-32-24(16-36-28)18-9-5-4-6-10-18/h4-12,15-17,21H,13-14H2,1-2H3/t17-,21-,29-/m1/s1
InChIKeyKANSMDXWXWNWLE-OQRJMNFJSA-N
XLogP6.64
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685510) is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc(-c4ccccc4)cs3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is KANSMDXWXWNWLE-OQRJMNFJSA-N. The full InChI is InChI=1S/C29H23FN4OS/c1-17-21-14-13-20-25(19-11-7-8-12-22(19)30)33-34(27(20)29(21,2)15-23(31-3)26(17)35)28-32-24(16-36-28)18-9-5-4-6-10-18/h4-12,15-17,21H,13-14H2,1-2H3/t17-,21-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 494.60 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).